acetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate

C42H46F12N4OP2 — CID 139037596

IUPACacetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate
SMILESCC#N.CCOCC.Cc1cc[n+]2c(c1)-c1cc(/C=C/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc[n+]1CCC2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C36H33N3.C4H10O.C2H3N.2F6P/c1-29-21-25-37-23-10-24-38-26-22-31(28-36(38)35(37)27-29)12-9-8-11-30-17-19-34(20-18-30)39(32-13-4-2-5-14-32)33-15-6-3-7-16-33;1-3-5-4-2;1-2-3;2*1-7(2,3,4,5)6/h2-9,11-22,25-28H,10,23-24H2,1H3;3-4H2,1-2H3;1H3;;/q+2;;;2*-1
InChIKeyFMIAQWWUMTWBFX-UHFFFAOYSA-N
MW912.78 g/mol
LogP16.17
Rot. Bonds8

About acetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate

acetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate (PubChem CID 139037596) has the molecular formula C42H46F12N4OP2 and a molecular weight of 912.78 g/mol. Its IUPAC name is acetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate.

Molecular Properties

Compound Nameacetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate
PubChem CID139037596
Molecular FormulaC42H46F12N4OP2
Molecular Weight912.78 g/mol
Exact Mass912.30
IUPAC Nameacetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate
SMILESCC#N.CCOCC.Cc1cc[n+]2c(c1)-c1cc(/C=C/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc[n+]1CCC2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C36H33N3.C4H10O.C2H3N.2F6P/c1-29-21-25-37-23-10-24-38-26-22-31(28-36(38)35(37)27-29)12-9-8-11-30-17-19-34(20-18-30)39(32-13-4-2-5-14-32)33-15-6-3-7-16-33;1-3-5-4-2;1-2-3;2*1-7(2,3,4,5)6/h2-9,11-22,25-28H,10,23-24H2,1H3;3-4H2,1-2H3;1H3;;/q+2;;;2*-1
InChIKeyFMIAQWWUMTWBFX-UHFFFAOYSA-N
XLogP16.17
TPSA44.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.78
LogP ≤ 516.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze acetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline
CID 139037597
N,N-diphenyl-4-[(1E,3E)-4-[13-[(1E,3E)-4-[4-(N-phenylanilino)phenyl]buta-1,3-dienyl]-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl]buta-1,3-dienyl]aniline
CID 177498214
N,N-dimethyl-4-[(E)-2-(13-methyl-7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-4-yl)ethenyl]aniline
CID 177455453
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-methyl-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-[4-[(1Z,3Z)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 118284207
4-ethyl-N-[4-[(E)-2-[4-(N-(4-ethylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylaniline
CID 59722336
ethane;4-ethyl-N-[4-[(E)-2-[4-[(E)-2-[4-(4-ethyl-N-(4-ethylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-ethylphenyl)aniline;4-methyl-N-[4-[2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 91530733
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]-N-[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline;4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]-N,N-bis[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline
CID 159424729
N-[4-[2-[4-[2-[4-(4-ethyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-ethylphenyl)-3-methylaniline
CID 73195825
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline
CID 25157945
2,6-bis[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372299
N-(3,5-dimethylphenyl)-3,5-dimethyl-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]aniline
CID 91323757

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate?
The IUPAC name of acetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate (CID 139037596) is acetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate.
What is the SMILES notation for acetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate?
The canonical SMILES for acetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate is CC#N.CCOCC.Cc1cc[n+]2c(c1)-c1cc(/C=C/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc[n+]1CCC2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of acetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate?
The InChIKey is FMIAQWWUMTWBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3.C4H10O.C2H3N.2F6P/c1-29-21-25-37-23-10-24-38-26-22-31(28-36(38)35(37)27-29)12-9-8-11-30-17-19-34(20-18-30)39(32-13-4-2-5-14-32)33-15-6-3-7-16-33;1-3-5-4-2;1-2-3;2*1-7(2,3,4,5)6/h2-9,11-22,25-28H,10,23-24H2,1H3;3-4H2,1-2H3;1H3;;/q+2;;;2*-1.
What are the key properties of acetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate?
acetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate has a molecular weight of 912.78 g/mol, XLogP of 16.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethoxyethane;4-[(1E,3E)-4-(14-methyl-7,11-diazoniatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl)buta-1,3-dienyl]-N,N-diphenylaniline;dihexafluorophosphate is sourced from PubChem (CID 139037596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).